3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid

C16H25N3O2 — CID 110256786

IUPAC3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc(C2CCCCN2C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-11(2)19-9-5-4-6-14(19)16-17-12(3)10-13(18-16)7-8-15(20)21/h10-11,14H,4-9H2,1-3H3,(H,20,21)
InChIKeyHBELUWOLGBYXFR-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.74
Rot. Bonds5

About 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid

3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid (PubChem CID 110256786) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
PubChem CID110256786
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc(C2CCCCN2C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-11(2)19-9-5-4-6-14(19)16-17-12(3)10-13(18-16)7-8-15(20)21/h10-11,14H,4-9H2,1-3H3,(H,20,21)
InChIKeyHBELUWOLGBYXFR-UHFFFAOYSA-N
XLogP2.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-cyclohexylpiperidin-2-yl)-6-methylpyrimidin-4-yl]propanoic acid
CID 110256791
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
3-[2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazol-4-yl]propanoic acid
CID 115082879
2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
CID 95827139
3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 125025999
3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 175661809
3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
CID 95826563
N,N-dimethyl-3-[6-methyl-2-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-4-yl]propanamide
CID 95827163
N,N-dimethyl-3-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanamide
CID 110258190
2-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081799
3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 95827284

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid (CID 110256786) is 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid is Cc1cc(CCC(=O)O)nc(C2CCCCN2C(C)C)n1.
What is the InChIKey of 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid?
The InChIKey is HBELUWOLGBYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(2)19-9-5-4-6-14(19)16-17-12(3)10-13(18-16)7-8-15(20)21/h10-11,14H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid?
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid has a molecular weight of 291.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 110256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).